ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate

C22H25NO2 — CID 163602780

IUPACethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate
SMILESCCCCCNc1ccc(C#Cc2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C22H25NO2/c1-3-5-6-17-23-21-15-11-19(12-16-21)8-7-18-9-13-20(14-10-18)22(24)25-4-2/h9-16,23H,3-6,17H2,1-2H3
InChIKeyLVSGOODDYVTNSR-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.87
Rot. Bonds7

About ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate

ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate (PubChem CID 163602780) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate
PubChem CID163602780
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Nameethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate
SMILESCCCCCNc1ccc(C#Cc2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C22H25NO2/c1-3-5-6-17-23-21-15-11-19(12-16-21)8-7-18-9-13-20(14-10-18)22(24)25-4-2/h9-16,23H,3-6,17H2,1-2H3
InChIKeyLVSGOODDYVTNSR-UHFFFAOYSA-N
XLogP4.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
CID 23457838
2-[4-(hexadecylamino)benzoyl]oxyacetic acid
CID 13020106
(2-amino-2-oxoethyl) 4-(decylamino)benzoate
CID 23457837
ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate
CID 21163354
4-hydroxybutyl 4-(hexadecylamino)benzoate
CID 13019378
(4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate
CID 23457810
ethyl 4-[[2-(pentylamino)acetyl]amino]benzoate
CID 109006003
ethyl 4-[[2-(butylamino)-2-oxoethyl]amino]benzoate
CID 86908699
ethyl 4-[14-[tert-butyl(dimethyl)silyl]tetradecylamino]benzoate
CID 56984588
trimethylsilyl 4-(hexadecylamino)benzoate
CID 91735797
2-(methylamino)ethyl 4-(butylamino)benzoate
CID 129194596
2-ethylhexyl 4-(nonylamino)benzoate
CID 152623019

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate?
The IUPAC name of ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate (CID 163602780) is ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate?
The canonical SMILES for ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate is CCCCCNc1ccc(C#Cc2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate?
The InChIKey is LVSGOODDYVTNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-3-5-6-17-23-21-15-11-19(12-16-21)8-7-18-9-13-20(14-10-18)22(24)25-4-2/h9-16,23H,3-6,17H2,1-2H3.
What are the key properties of ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate?
ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate has a molecular weight of 335.45 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate is sourced from PubChem (CID 163602780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).